(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C23H28F3N5O — CID 164557763

IUPAC(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFC(F)(F)c1ncccc1-c1ccc(NC2CC3CN(CC4CCOCC4)C[C@H]3C2)nn1
InChIInChI=1S/C23H28F3N5O/c24-23(25,26)22-19(2-1-7-27-22)20-3-4-21(30-29-20)28-18-10-16-13-31(14-17(16)11-18)12-15-5-8-32-9-6-15/h1-4,7,15-18H,5-6,8-14H2,(H,28,30)/t16-,17?,18?/m1/s1
InChIKeyKYDXJRNAJLZBAW-WWDZGPRUSA-N
MW447.51 g/mol
LogP4.11
Rot. Bonds5

About (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 164557763) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID164557763
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFC(F)(F)c1ncccc1-c1ccc(NC2CC3CN(CC4CCOCC4)C[C@H]3C2)nn1
InChIInChI=1S/C23H28F3N5O/c24-23(25,26)22-19(2-1-7-27-22)20-3-4-21(30-29-20)28-18-10-16-13-31(14-17(16)11-18)12-15-5-8-32-9-6-15/h1-4,7,15-18H,5-6,8-14H2,(H,28,30)/t16-,17?,18?/m1/s1
InChIKeyKYDXJRNAJLZBAW-WWDZGPRUSA-N
XLogP4.11
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 164557763) is (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is FC(F)(F)c1ncccc1-c1ccc(NC2CC3CN(CC4CCOCC4)C[C@H]3C2)nn1.
What is the InChIKey of (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is KYDXJRNAJLZBAW-WWDZGPRUSA-N. The full InChI is InChI=1S/C23H28F3N5O/c24-23(25,26)22-19(2-1-7-27-22)20-3-4-21(30-29-20)28-18-10-16-13-31(14-17(16)11-18)12-15-5-8-32-9-6-15/h1-4,7,15-18H,5-6,8-14H2,(H,28,30)/t16-,17?,18?/m1/s1.
What are the key properties of (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 447.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(oxan-4-ylmethyl)-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 164557763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).